6-hydroxy-1,2,3,4-tetrahydronaphthalen-2-one

• ChemBase ID: 70870
• Molecular Formular: C10H10O2
• Molecular Mass: 162.1852
• Monoisotopic Mass: 162.06807956
• SMILES: C1C(=O)CCc2cc(ccc12)O
• Canonical SMILES: O=C1CCc2c(C1)ccc(c2)O
• InChI: InChI=1S/C10H10O2/c11-9-3-1-7-5-10(12)4-2-8(7)6-9/h1,3,6,11H,2,4-5H2
• InChIKey: RRWJKWKHVNDLOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-hydroxy-1,2,3,4-tetrahydronaphthalen-2-one
• IUPAC Traditional name: 6-hydroxy-3,4-dihydro-1H-naphthalen-2-one
• Synonyms: 6-Hydroxy-2-tetralone; 6-Hydroxy-2-tetralone; 6-Hydroxy-2-oxo-1,2,3,4-tetrahydronaphthalene; 3,4-Dihydro-6-hydroxynaphthalen-2(1H)-one

Database IDs

• CAS Number: 52727-28-3
• MDL Number: MFCD05663283
• PubChem SID: 162036578
• PubChem CID: 4575996

CALCULATED PROPERTIES

• Acid pKa: 9.4268
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9426659
• LogD (pH = 7.4): 1.938677
• Log P: 1.942717
• Molar Refractivity: 46.1625 cm^3
• Polarizability: 17.634338 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140-146°C
• Boiling Point: 125/3mm(sub.)°C

Safety Information

• Storage Warning: Harmful/Irritant/Moisture Sensitive; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%